Information card for entry 7126144

Structure parameters

• Formula: C14 H8 Cl N O
• Calculated formula: C14 H8 Cl N O
• SMILES: Clc1cc2c([nH]c3c2oc2ccccc32)cc1
• Title of publication: CuSO₄-Catalyzed dual annulation to synthesize O, S or N-containing tetracyclic heteroacenes.
• Authors of publication: Shan, Xiang-Huan; Yang, Bo; Qu, Jian-Ping; Kang, Yan-Biao
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 29
• Pages of publication: 4063 - 4066
• a: 14.7356 ± 0.0003 Å
• b: 5.75805 ± 0.00013 Å
• c: 24.963 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2118.07 ± 0.08 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No